N-[6-[1-(1,3-benzothiazol-5-yl)cyclopropyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide

C19H20N4OS2 — CID 154685683

IUPACN-[6-[1-(1,3-benzothiazol-5-yl)cyclopropyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(s1)CCN(C1(c3ccc4scnc4c3)CC1)CC2
InChIInChI=1S/C19H20N4OS2/c1-12(24)21-18-22-14-4-8-23(9-5-17(14)26-18)19(6-7-19)13-2-3-16-15(10-13)20-11-25-16/h2-3,10-11H,4-9H2,1H3,(H,21,22,24)
InChIKeyTWINVVPFENOFCY-UHFFFAOYSA-N
MW384.53 g/mol
LogP3.80
Rot. Bonds3

About N-[6-[1-(1,3-benzothiazol-5-yl)cyclopropyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide

N-[6-[1-(1,3-benzothiazol-5-yl)cyclopropyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide (PubChem CID 154685683) has the molecular formula C19H20N4OS2 and a molecular weight of 384.53 g/mol. Its IUPAC name is N-[6-[1-(1,3-benzothiazol-5-yl)cyclopropyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide.

Molecular Properties

Compound NameN-[6-[1-(1,3-benzothiazol-5-yl)cyclopropyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide
PubChem CID154685683
Molecular FormulaC19H20N4OS2
Molecular Weight384.53 g/mol
Exact Mass384.11
IUPAC NameN-[6-[1-(1,3-benzothiazol-5-yl)cyclopropyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(s1)CCN(C1(c3ccc4scnc4c3)CC1)CC2
InChIInChI=1S/C19H20N4OS2/c1-12(24)21-18-22-14-4-8-23(9-5-17(14)26-18)19(6-7-19)13-2-3-16-15(10-13)20-11-25-16/h2-3,10-11H,4-9H2,1H3,(H,21,22,24)
InChIKeyTWINVVPFENOFCY-UHFFFAOYSA-N
XLogP3.80
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)acetamide
CID 930096
N-(6-benzyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)acetamide
CID 19985779
N-[6-[1-(2,1,3-benzothiadiazol-5-yl)ethyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide
CID 154685614
N-(6,6-dimethyl-5,7-dihydro-4H-1,3-benzothiazol-2-yl)acetamide
CID 144882024
N-[7-[1-(1,3-benzothiazol-5-yl)ethyl]-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-yl]acetamide
CID 146412558
N-[5-(2-phenoxyacetyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetamide
CID 90525102
N-[5-(2-naphthalen-2-yloxyacetyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetamide
CID 90525107
N-[5-(1,3-benzothiazole-6-carbonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]furan-2-carboxamide
CID 71788033
N-[5-(2,1,3-benzothiadiazole-5-carbonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetamide
CID 90525198
2-(3-acetamidophenoxy)-N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)acetamide
CID 30377211
N-[5-(3-methylbenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]acetamide
CID 90525045
N-[(6R)-6-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide
CID 132510072

Frequently Asked Questions

What is the IUPAC name of N-[6-[1-(1,3-benzothiazol-5-yl)cyclopropyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide?
The IUPAC name of N-[6-[1-(1,3-benzothiazol-5-yl)cyclopropyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide (CID 154685683) is N-[6-[1-(1,3-benzothiazol-5-yl)cyclopropyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide.
What is the SMILES notation for N-[6-[1-(1,3-benzothiazol-5-yl)cyclopropyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide?
The canonical SMILES for N-[6-[1-(1,3-benzothiazol-5-yl)cyclopropyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide is CC(=O)Nc1nc2c(s1)CCN(C1(c3ccc4scnc4c3)CC1)CC2.
What is the InChIKey of N-[6-[1-(1,3-benzothiazol-5-yl)cyclopropyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide?
The InChIKey is TWINVVPFENOFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4OS2/c1-12(24)21-18-22-14-4-8-23(9-5-17(14)26-18)19(6-7-19)13-2-3-16-15(10-13)20-11-25-16/h2-3,10-11H,4-9H2,1H3,(H,21,22,24).
What are the key properties of N-[6-[1-(1,3-benzothiazol-5-yl)cyclopropyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide?
N-[6-[1-(1,3-benzothiazol-5-yl)cyclopropyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide has a molecular weight of 384.53 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[1-(1,3-benzothiazol-5-yl)cyclopropyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide is sourced from PubChem (CID 154685683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).