N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[3-(1H-pyrazol-4-yl)benzoyl]amino]methyl]benzamide

C29H30N6O3S — CID 84973078

IUPACN-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[3-(1H-pyrazol-4-yl)benzoyl]amino]methyl]benzamide
SMILESO=C(NCc1cccc(C(=O)Nc2nc3c(s2)C[C@@H](N2CCOCC2)CC3)c1)c1cccc(-c2cn[nH]c2)c1
InChIInChI=1S/C29H30N6O3S/c36-27(22-6-2-4-20(14-22)23-17-31-32-18-23)30-16-19-3-1-5-21(13-19)28(37)34-29-33-25-8-7-24(15-26(25)39-29)35-9-11-38-12-10-35/h1-6,13-14,17-18,24H,7-12,15-16H2,(H,30,36)(H,31,32)(H,33,34,37)/t24-/m0/s1
InChIKeyAHAQPMBQNFSCPB-DEOSSOPVSA-N
MW542.67 g/mol
LogP3.90
Rot. Bonds7

About N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[3-(1H-pyrazol-4-yl)benzoyl]amino]methyl]benzamide

N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[3-(1H-pyrazol-4-yl)benzoyl]amino]methyl]benzamide (PubChem CID 84973078) has the molecular formula C29H30N6O3S and a molecular weight of 542.67 g/mol. Its IUPAC name is N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[3-(1H-pyrazol-4-yl)benzoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[3-(1H-pyrazol-4-yl)benzoyl]amino]methyl]benzamide
PubChem CID84973078
Molecular FormulaC29H30N6O3S
Molecular Weight542.67 g/mol
Exact Mass542.21
IUPAC NameN-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[3-(1H-pyrazol-4-yl)benzoyl]amino]methyl]benzamide
SMILESO=C(NCc1cccc(C(=O)Nc2nc3c(s2)C[C@@H](N2CCOCC2)CC3)c1)c1cccc(-c2cn[nH]c2)c1
InChIInChI=1S/C29H30N6O3S/c36-27(22-6-2-4-20(14-22)23-17-31-32-18-23)30-16-19-3-1-5-21(13-19)28(37)34-29-33-25-8-7-24(15-26(25)39-29)35-9-11-38-12-10-35/h1-6,13-14,17-18,24H,7-12,15-16H2,(H,30,36)(H,31,32)(H,33,34,37)/t24-/m0/s1
InChIKeyAHAQPMBQNFSCPB-DEOSSOPVSA-N
XLogP3.90
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.67
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[3-(1H-pyrazol-4-yl)benzoyl]amino]methyl]benzamide with MolForge

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Related Compounds

N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide
CID 56599755
N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-3-pyridin-4-yl-1H-pyrazole-5-carboxamide
CID 84973049
N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-5-(1H-pyrazol-4-yl)thiophene-2-carboxamide
CID 84973063
N-[[3-[[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-3-pyridin-4-yl-1H-pyrazole-5-carboxamide
CID 84973076
4-methyl-N-[[3-[[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-5-carboxamide
CID 84973077
N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-3-pyridin-4-yl-1H-pyrazole-5-carboxamide
CID 84973083
N-[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[3-(1H-pyrazol-4-yl)benzoyl]amino]methyl]benzamide
CID 88553159
N-[(6R)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[3-(1H-pyrazol-4-yl)benzoyl]amino]methyl]benzamide
CID 88553160
N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[[[3-(1H-pyrazol-4-yl)benzoyl]amino]methyl]benzamide
CID 88558463
N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[3-(1H-pyrazol-4-yl)benzoyl]amino]methyl]benzamide
CID 88558465
N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[(2R)-1-[3-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide
CID 56598446
N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[(2R)-1-[4-(1H-pyrazol-5-yl)benzoyl]pyrrolidin-2-yl]benzamide
CID 56598716

Frequently Asked Questions

What is the IUPAC name of N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[3-(1H-pyrazol-4-yl)benzoyl]amino]methyl]benzamide?
The IUPAC name of N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[3-(1H-pyrazol-4-yl)benzoyl]amino]methyl]benzamide (CID 84973078) is N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[3-(1H-pyrazol-4-yl)benzoyl]amino]methyl]benzamide.
What is the SMILES notation for N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[3-(1H-pyrazol-4-yl)benzoyl]amino]methyl]benzamide?
The canonical SMILES for N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[3-(1H-pyrazol-4-yl)benzoyl]amino]methyl]benzamide is O=C(NCc1cccc(C(=O)Nc2nc3c(s2)C[C@@H](N2CCOCC2)CC3)c1)c1cccc(-c2cn[nH]c2)c1.
What is the InChIKey of N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[3-(1H-pyrazol-4-yl)benzoyl]amino]methyl]benzamide?
The InChIKey is AHAQPMBQNFSCPB-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H30N6O3S/c36-27(22-6-2-4-20(14-22)23-17-31-32-18-23)30-16-19-3-1-5-21(13-19)28(37)34-29-33-25-8-7-24(15-26(25)39-29)35-9-11-38-12-10-35/h1-6,13-14,17-18,24H,7-12,15-16H2,(H,30,36)(H,31,32)(H,33,34,37)/t24-/m0/s1.
What are the key properties of N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[3-(1H-pyrazol-4-yl)benzoyl]amino]methyl]benzamide?
N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[3-(1H-pyrazol-4-yl)benzoyl]amino]methyl]benzamide has a molecular weight of 542.67 g/mol, XLogP of 3.90, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[[[3-(1H-pyrazol-4-yl)benzoyl]amino]methyl]benzamide is sourced from PubChem (CID 84973078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).