(4S)-2-methyl-N-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine

C16H21N5S — CID 95873197

IUPAC(4S)-2-methyl-N-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
SMILESCc1nc2c(s1)CCC[C@@H]2Nc1ncnc2c1CCNCC2
InChIInChI=1S/C16H21N5S/c1-10-20-15-13(3-2-4-14(15)22-10)21-16-11-5-7-17-8-6-12(11)18-9-19-16/h9,13,17H,2-8H2,1H3,(H,18,19,21)/t13-/m0/s1
InChIKeyQKVCYPHKSREJEW-ZDUSSCGKSA-N
MW315.45 g/mol
LogP2.42
Rot. Bonds2

About (4S)-2-methyl-N-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine

(4S)-2-methyl-N-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine (PubChem CID 95873197) has the molecular formula C16H21N5S and a molecular weight of 315.45 g/mol. Its IUPAC name is (4S)-2-methyl-N-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine.

Molecular Properties

Compound Name(4S)-2-methyl-N-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
PubChem CID95873197
Molecular FormulaC16H21N5S
Molecular Weight315.45 g/mol
Exact Mass315.15
IUPAC Name(4S)-2-methyl-N-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
SMILESCc1nc2c(s1)CCC[C@@H]2Nc1ncnc2c1CCNCC2
InChIInChI=1S/C16H21N5S/c1-10-20-15-13(3-2-4-14(15)22-10)21-16-11-5-7-17-8-6-12(11)18-9-19-16/h9,13,17H,2-8H2,1H3,(H,18,19,21)/t13-/m0/s1
InChIKeyQKVCYPHKSREJEW-ZDUSSCGKSA-N
XLogP2.42
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.45
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4S)-2-methyl-N-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine dihydrochloride
CID 56895869
N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine dihydrochloride
CID 56896547
N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56901872
N-ethyl-N-methyl-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 97381450
N~4~-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N~4~-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
CID 56904387
N-[(1S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-2-ethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 95880908
N-[(1S)-1-(2,4-dimethylpyrimidin-5-yl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-1-amine
CID 97322099
N-[1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 132284531
(6S)-N-(6-ethyl-5-fluoropyrimidin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-amine
CID 146148952
4-((2-Cyclobutyl-4,5,67-tetrahydrobenzo[d]thiazol-4-yl)amino)-2-cyclopropylpyrimidine-5-carbonitrile
CID 169180401
4-((2-Cyclohexyl-4,5,6,7-tetrahydrobenzo[d]thiazol-4-yl)amino)-2-cyclopropylpyrimidine-5-carbonitrile
CID 169180423
2-Cyclopropyl-4-methyl-6-[(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)amino]pyrimidine-5-carbonitrile
CID 169180437

Frequently Asked Questions

What is the IUPAC name of (4S)-2-methyl-N-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The IUPAC name of (4S)-2-methyl-N-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine (CID 95873197) is (4S)-2-methyl-N-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine.
What is the SMILES notation for (4S)-2-methyl-N-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The canonical SMILES for (4S)-2-methyl-N-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine is Cc1nc2c(s1)CCC[C@@H]2Nc1ncnc2c1CCNCC2.
What is the InChIKey of (4S)-2-methyl-N-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The InChIKey is QKVCYPHKSREJEW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21N5S/c1-10-20-15-13(3-2-4-14(15)22-10)21-16-11-5-7-17-8-6-12(11)18-9-19-16/h9,13,17H,2-8H2,1H3,(H,18,19,21)/t13-/m0/s1.
What are the key properties of (4S)-2-methyl-N-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
(4S)-2-methyl-N-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine has a molecular weight of 315.45 g/mol, XLogP of 2.42, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-methyl-N-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine is sourced from PubChem (CID 95873197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).