N-[2-(cycloheptylamino)ethyl]-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide;hydrochloride

C18H27ClN4O2S2 — CID 119620148

IUPACN-[2-(cycloheptylamino)ethyl]-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide;hydrochloride
SMILESCl.O=C(CSCc1cc(=O)n2ccsc2n1)NCCNC1CCCCCC1
InChIInChI=1S/C18H26N4O2S2.ClH/c23-16(20-8-7-19-14-5-3-1-2-4-6-14)13-25-12-15-11-17(24)22-9-10-26-18(22)21-15;/h9-11,14,19H,1-8,12-13H2,(H,20,23);1H
InChIKeyIDFSKESERZFFQD-UHFFFAOYSA-N
MW431.03 g/mol
LogP2.84
Rot. Bonds8

About N-[2-(cycloheptylamino)ethyl]-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide;hydrochloride

N-[2-(cycloheptylamino)ethyl]-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide;hydrochloride (PubChem CID 119620148) has the molecular formula C18H27ClN4O2S2 and a molecular weight of 431.03 g/mol. Its IUPAC name is N-[2-(cycloheptylamino)ethyl]-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(cycloheptylamino)ethyl]-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide;hydrochloride
PubChem CID119620148
Molecular FormulaC18H27ClN4O2S2
Molecular Weight431.03 g/mol
Exact Mass430.13
IUPAC NameN-[2-(cycloheptylamino)ethyl]-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide;hydrochloride
SMILESCl.O=C(CSCc1cc(=O)n2ccsc2n1)NCCNC1CCCCCC1
InChIInChI=1S/C18H26N4O2S2.ClH/c23-16(20-8-7-19-14-5-3-1-2-4-6-14)13-25-12-15-11-17(24)22-9-10-26-18(22)21-15;/h9-11,14,19H,1-8,12-13H2,(H,20,23);1H
InChIKeyIDFSKESERZFFQD-UHFFFAOYSA-N
XLogP2.84
TPSA75.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.03
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N,N-dicyclohexyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide
CID 8012145
2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-N-(piperidin-3-ylmethyl)acetamide
CID 119461876
1-cyclohexylethyl 2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetate
CID 91641820
7-[[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 51168926
N-(1-adamantyl)-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide
CID 51168939
N-[(4-chlorophenyl)methyl]-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide
CID 51168940
N-(4-acetamidophenyl)-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide
CID 46635043
7-[[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one;hydrochloride
CID 119411015
N-methyl-N-(2-methylcyclohexyl)-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide
CID 134020410
N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide
CID 56518179
N-(4-anilinophenyl)-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide
CID 52561818
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(cyclohexanecarbonylamino)acetate
CID 3943546

Frequently Asked Questions

What is the IUPAC name of N-[2-(cycloheptylamino)ethyl]-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide;hydrochloride?
The IUPAC name of N-[2-(cycloheptylamino)ethyl]-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide;hydrochloride (CID 119620148) is N-[2-(cycloheptylamino)ethyl]-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide;hydrochloride.
What is the SMILES notation for N-[2-(cycloheptylamino)ethyl]-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide;hydrochloride?
The canonical SMILES for N-[2-(cycloheptylamino)ethyl]-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide;hydrochloride is Cl.O=C(CSCc1cc(=O)n2ccsc2n1)NCCNC1CCCCCC1.
What is the InChIKey of N-[2-(cycloheptylamino)ethyl]-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide;hydrochloride?
The InChIKey is IDFSKESERZFFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2S2.ClH/c23-16(20-8-7-19-14-5-3-1-2-4-6-14)13-25-12-15-11-17(24)22-9-10-26-18(22)21-15;/h9-11,14,19H,1-8,12-13H2,(H,20,23);1H.
What are the key properties of N-[2-(cycloheptylamino)ethyl]-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide;hydrochloride?
N-[2-(cycloheptylamino)ethyl]-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide;hydrochloride has a molecular weight of 431.03 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cycloheptylamino)ethyl]-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide;hydrochloride is sourced from PubChem (CID 119620148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).