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

C17H23N5S — CID 56896547

IUPACN-[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
SMILESCC(Nc1ncnc2c1CCNCC2)c1nc2c(s1)CCCC2
InChIInChI=1S/C17H23N5S/c1-11(17-22-14-4-2-3-5-15(14)23-17)21-16-12-6-8-18-9-7-13(12)19-10-20-16/h10-11,18H,2-9H2,1H3,(H,19,20,21)
InChIKeyNFIFRKVKZGZGQW-UHFFFAOYSA-N
MW329.47 g/mol
LogP2.67
Rot. Bonds3

About 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

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 (PubChem CID 56896547) has the molecular formula C17H23N5S and a molecular weight of 329.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID56896547
Molecular FormulaC17H23N5S
Molecular Weight329.47 g/mol
Exact Mass329.17
IUPAC NameN-[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
SMILESCC(Nc1ncnc2c1CCNCC2)c1nc2c(s1)CCCC2
InChIInChI=1S/C17H23N5S/c1-11(17-22-14-4-2-3-5-15(14)23-17)21-16-12-6-8-18-9-7-13(12)19-10-20-16/h10-11,18H,2-9H2,1H3,(H,19,20,21)
InChIKeyNFIFRKVKZGZGQW-UHFFFAOYSA-N
XLogP2.67
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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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-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56897170
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
2-(ethoxymethyl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine dihydrochloride
CID 56887811
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
5-butyl-6-methyl-N~4~-[2-(1,3-thiazol-4-yl)ethyl]pyrimidine-2,4-diamine
CID 72921549
(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
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
2-[1-(6-Ethyl-5-fluoropyrimidin-4-yl)piperidin-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole
CID 133421226

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 56896547) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(Nc1ncnc2c1CCNCC2)c1nc2c(s1)CCCC2.
What is the InChIKey of 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?
The InChIKey is NFIFRKVKZGZGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5S/c1-11(17-22-14-4-2-3-5-15(14)23-17)21-16-12-6-8-18-9-7-13(12)19-10-20-16/h10-11,18H,2-9H2,1H3,(H,19,20,21).
What are the key properties of 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?
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 has a molecular weight of 329.47 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 56896547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).