(4S)-4-[[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one

C26H31N7O2S — CID 134611970

IUPAC(4S)-4-[[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1C[C@@H](NC2NC(=O)C(c3nc4ccccc4s3)C(N[C@@H]3CCCNC3)N2)Cc2ccccc2N1
InChIInChI=1S/C26H31N7O2S/c34-21-13-17(12-15-6-1-2-8-18(15)30-21)29-26-32-23(28-16-7-5-11-27-14-16)22(24(35)33-26)25-31-19-9-3-4-10-20(19)36-25/h1-4,6,8-10,16-17,22-23,26-29,32H,5,7,11-14H2,(H,30,34)(H,33,35)/t16-,17+,22?,23?,26?/m1/s1
InChIKeySMINQAJWNDAJGT-UCLDCYFOSA-N
MW505.65 g/mol
LogP1.59
Rot. Bonds5

About (4S)-4-[[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one

(4S)-4-[[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 134611970) has the molecular formula C26H31N7O2S and a molecular weight of 505.65 g/mol. Its IUPAC name is (4S)-4-[[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name(4S)-4-[[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID134611970
Molecular FormulaC26H31N7O2S
Molecular Weight505.65 g/mol
Exact Mass505.23
IUPAC Name(4S)-4-[[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1C[C@@H](NC2NC(=O)C(c3nc4ccccc4s3)C(N[C@@H]3CCCNC3)N2)Cc2ccccc2N1
InChIInChI=1S/C26H31N7O2S/c34-21-13-17(12-15-6-1-2-8-18(15)30-21)29-26-32-23(28-16-7-5-11-27-14-16)22(24(35)33-26)25-31-19-9-3-4-10-20(19)36-25/h1-4,6,8-10,16-17,22-23,26-29,32H,5,7,11-14H2,(H,30,34)(H,33,35)/t16-,17+,22?,23?,26?/m1/s1
InChIKeySMINQAJWNDAJGT-UCLDCYFOSA-N
XLogP1.59
TPSA119.21 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.65
LogP ≤ 51.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (4S)-4-[[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one with MolForge

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Launch Full Analysis

Related Compounds

N-[1-[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]piperidin-4-yl]acetamide
CID 134612000
5-(1,3-benzothiazol-2-yl)-6-(piperidin-3-ylamino)-2-(1-pyridin-2-ylpiperidin-4-yl)-1,3-diazinan-4-one
CID 134612303
5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1,3-diazinan-4-one
CID 134612193
4-[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]morpholine-2-carboxylic acid
CID 134611987
5-(1,3-benzothiazol-2-yl)-6-[[(3R)-piperidin-3-yl]amino]-2-[2-(trifluoromethyl)morpholin-4-yl]-1,3-diazinan-4-one
CID 134612233
2-[(3S)-piperidin-3-yl]-1,3-benzothiazole
CID 2121164
2-(2,3-dihydro-1H-indol-2-yl)-1,3-benzothiazole
CID 43196878
2-piperidin-3-ylsulfonyl-1,3-benzothiazole
CID 71645533
6-[[(3R)-piperidin-3-yl]amino]-5-quinolin-2-yl-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-1,3-diazinan-4-one
CID 134612252
5-(1,3-benzothiazol-2-yl)-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-2-(4-pyrazin-2-ylpiperidin-1-yl)-1,3-diazinan-4-one
CID 134612026
4-(1,3-benzothiazol-2-yl)-5-sulfanylidenepyrrolidin-2-one
CID 88599496
4-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 84909068

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of (4S)-4-[[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 134611970) is (4S)-4-[[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for (4S)-4-[[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for (4S)-4-[[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one is O=C1C[C@@H](NC2NC(=O)C(c3nc4ccccc4s3)C(N[C@@H]3CCCNC3)N2)Cc2ccccc2N1.
What is the InChIKey of (4S)-4-[[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is SMINQAJWNDAJGT-UCLDCYFOSA-N. The full InChI is InChI=1S/C26H31N7O2S/c34-21-13-17(12-15-6-1-2-8-18(15)30-21)29-26-32-23(28-16-7-5-11-27-14-16)22(24(35)33-26)25-31-19-9-3-4-10-20(19)36-25/h1-4,6,8-10,16-17,22-23,26-29,32H,5,7,11-14H2,(H,30,34)(H,33,35)/t16-,17+,22?,23?,26?/m1/s1.
What are the key properties of (4S)-4-[[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
(4S)-4-[[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 505.65 g/mol, XLogP of 1.59, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[5-(1,3-benzothiazol-2-yl)-4-oxo-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-2-yl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 134611970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).