(3S)-N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C33H33Cl2N5O2S2 — CID 58714389

IUPAC(3S)-N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESO=C(CSc1nc(-c2cccc(NC(=O)[C@@H]3Cc4ccccc4CN3)c2)cs1)NC1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C33H33Cl2N5O2S2/c34-27-9-8-21(14-28(27)35)18-40-12-10-25(11-13-40)37-31(41)20-44-33-39-30(19-43-33)23-6-3-7-26(15-23)38-32(42)29-16-22-4-1-2-5-24(22)17-36-29/h1-9,14-15,19,25,29,36H,10-13,16-18,20H2,(H,37,41)(H,38,42)/t29-/m0/s1
InChIKeyOMOYMYHQEZEALA-LJAQVGFWSA-N
MW666.70 g/mol
LogP6.64
Rot. Bonds9

About (3S)-N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3S)-N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 58714389) has the molecular formula C33H33Cl2N5O2S2 and a molecular weight of 666.70 g/mol. Its IUPAC name is (3S)-N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID58714389
Molecular FormulaC33H33Cl2N5O2S2
Molecular Weight666.70 g/mol
Exact Mass665.15
IUPAC Name(3S)-N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESO=C(CSc1nc(-c2cccc(NC(=O)[C@@H]3Cc4ccccc4CN3)c2)cs1)NC1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C33H33Cl2N5O2S2/c34-27-9-8-21(14-28(27)35)18-40-12-10-25(11-13-40)37-31(41)20-44-33-39-30(19-43-33)23-6-3-7-26(15-23)38-32(42)29-16-22-4-1-2-5-24(22)17-36-29/h1-9,14-15,19,25,29,36H,10-13,16-18,20H2,(H,37,41)(H,38,42)/t29-/m0/s1
InChIKeyOMOYMYHQEZEALA-LJAQVGFWSA-N
XLogP6.64
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.70
LogP ≤ 56.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3S)-N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide with MolForge

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Related Compounds

(2S)-N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-1-methylpyrrolidine-2-carboxamide
CID 58714413
2-amino-N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-2-methylpropanamide
CID 21061261
(2S)-2-amino-N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-3-methylbutanamide
CID 58714432
2-amino-N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-3-hydroxypropanamide
CID 21061264
2-[[4-[3-[[(2S)-2-aminopropyl]amino]phenyl]-1,3-thiazol-2-yl]sulfanyl]-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]acetamide
CID 10144424
N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-[[4-[3-(piperidin-4-ylamino)phenyl]-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 21061280
N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-2-(1H-imidazol-5-yl)acetamide
CID 21061312
N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-[[4-[3-[[(2R)-pyrrolidin-2-yl]methylamino]phenyl]-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 58714397
2-[[4-[3-[(2-amino-3-hydroxypropyl)amino]phenyl]-1,3-thiazol-2-yl]sulfanyl]-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]acetamide
CID 21061251
(2S,3S)-2-amino-N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-3-phenylmethoxybutanamide
CID 58714399
N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-[[4-(3-isocyanophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 21061283
tert-butyl N-[(2S)-1-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]anilino]-1-oxopentan-2-yl]carbamate
CID 58714438

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 58714389) is (3S)-N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is O=C(CSc1nc(-c2cccc(NC(=O)[C@@H]3Cc4ccccc4CN3)c2)cs1)NC1CCN(Cc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of (3S)-N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is OMOYMYHQEZEALA-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H33Cl2N5O2S2/c34-27-9-8-21(14-28(27)35)18-40-12-10-25(11-13-40)37-31(41)20-44-33-39-30(19-43-33)23-6-3-7-26(15-23)38-32(42)29-16-22-4-1-2-5-24(22)17-36-29/h1-9,14-15,19,25,29,36H,10-13,16-18,20H2,(H,37,41)(H,38,42)/t29-/m0/s1.
What are the key properties of (3S)-N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3S)-N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 666.70 g/mol, XLogP of 6.64, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 58714389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).