N-[(2S)-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propan-2-yl]-4-pyridin-2-ylpiperazine-1-carboxamide

C20H26N6O2S — CID 52901177

IUPACN-[(2S)-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propan-2-yl]-4-pyridin-2-ylpiperazine-1-carboxamide
SMILESC[C@H](NC(=O)N1CCN(c2ccccn2)CC1)C(=O)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C20H26N6O2S/c1-14(18(27)24-19-23-15-6-2-3-7-16(15)29-19)22-20(28)26-12-10-25(11-13-26)17-8-4-5-9-21-17/h4-5,8-9,14H,2-3,6-7,10-13H2,1H3,(H,22,28)(H,23,24,27)/t14-/m0/s1
InChIKeySEAPZPSHVSPJRB-AWEZNQCLSA-N
MW414.54 g/mol
LogP2.28
Rot. Bonds4

About N-[(2S)-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propan-2-yl]-4-pyridin-2-ylpiperazine-1-carboxamide

N-[(2S)-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propan-2-yl]-4-pyridin-2-ylpiperazine-1-carboxamide (PubChem CID 52901177) has the molecular formula C20H26N6O2S and a molecular weight of 414.54 g/mol. Its IUPAC name is N-[(2S)-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propan-2-yl]-4-pyridin-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propan-2-yl]-4-pyridin-2-ylpiperazine-1-carboxamide
PubChem CID52901177
Molecular FormulaC20H26N6O2S
Molecular Weight414.54 g/mol
Exact Mass414.18
IUPAC NameN-[(2S)-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propan-2-yl]-4-pyridin-2-ylpiperazine-1-carboxamide
SMILESC[C@H](NC(=O)N1CCN(c2ccccn2)CC1)C(=O)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C20H26N6O2S/c1-14(18(27)24-19-23-15-6-2-3-7-16(15)29-19)22-20(28)26-12-10-25(11-13-26)17-8-4-5-9-21-17/h4-5,8-9,14H,2-3,6-7,10-13H2,1H3,(H,22,28)(H,23,24,27)/t14-/m0/s1
InChIKeySEAPZPSHVSPJRB-AWEZNQCLSA-N
XLogP2.28
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propan-2-yl]-4-pyridin-2-ylpiperazine-1-carboxamide with MolForge

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Related Compounds

N-[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]-4-pyridin-2-ylpiperazine-1-carboxamide
CID 53369623
N-[(2R)-1-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]-4-pyridin-2-ylpiperazine-1-carboxamide
CID 95395075
N-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]-4-pyridin-2-ylpiperazine-1-carboxamide
CID 53368793
N-[1-(2-chloroanilino)-1-oxopropan-2-yl]-4-pyridin-2-ylpiperazine-1-carboxamide
CID 53368538
N-[1-(2-methoxyanilino)-1-oxopropan-2-yl]-4-pyridin-2-ylpiperazine-1-carboxamide
CID 171138978
N-[(2S)-1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylamino)-1-oxopropan-2-yl]benzamide
CID 94825571
N-[1-[(6-methoxy-3-pyridinyl)amino]-1-oxopropan-2-yl]-4-pyridin-2-ylpiperazine-1-carboxamide
CID 53368744
4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperazine-1-carboxamide
CID 112824626
4-pyridin-2-ylsulfanyl-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)piperidine-1-carboxamide
CID 100908268
5-propan-2-yl-1-pyridin-2-yl-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)pyrazole-4-carboxamide
CID 46427351
N-(1-phenylethyl)-4-pyridin-2-ylpiperazine-1-carboxamide
CID 108988786
N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyridine-2-carboxamide
CID 2439718

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propan-2-yl]-4-pyridin-2-ylpiperazine-1-carboxamide?
The IUPAC name of N-[(2S)-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propan-2-yl]-4-pyridin-2-ylpiperazine-1-carboxamide (CID 52901177) is N-[(2S)-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propan-2-yl]-4-pyridin-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propan-2-yl]-4-pyridin-2-ylpiperazine-1-carboxamide?
The canonical SMILES for N-[(2S)-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propan-2-yl]-4-pyridin-2-ylpiperazine-1-carboxamide is C[C@H](NC(=O)N1CCN(c2ccccn2)CC1)C(=O)Nc1nc2c(s1)CCCC2.
What is the InChIKey of N-[(2S)-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propan-2-yl]-4-pyridin-2-ylpiperazine-1-carboxamide?
The InChIKey is SEAPZPSHVSPJRB-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H26N6O2S/c1-14(18(27)24-19-23-15-6-2-3-7-16(15)29-19)22-20(28)26-12-10-25(11-13-26)17-8-4-5-9-21-17/h4-5,8-9,14H,2-3,6-7,10-13H2,1H3,(H,22,28)(H,23,24,27)/t14-/m0/s1.
What are the key properties of N-[(2S)-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propan-2-yl]-4-pyridin-2-ylpiperazine-1-carboxamide?
N-[(2S)-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propan-2-yl]-4-pyridin-2-ylpiperazine-1-carboxamide has a molecular weight of 414.54 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propan-2-yl]-4-pyridin-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 52901177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).