tert-butyl (3S)-3-[(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)carbamoyl]piperidine-1-carboxylate

C18H26N4O4S — CID 97428935

IUPACtert-butyl (3S)-3-[(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](C(=O)Nc2nc3c(s2)C(=O)NCCC3)C1
InChIInChI=1S/C18H26N4O4S/c1-18(2,3)26-17(25)22-9-5-6-11(10-22)14(23)21-16-20-12-7-4-8-19-15(24)13(12)27-16/h11H,4-10H2,1-3H3,(H,19,24)(H,20,21,23)/t11-/m0/s1
InChIKeyKVJIXGYZZHKDPU-NSHDSACASA-N
MW394.50 g/mol
LogP2.40
Rot. Bonds2

About tert-butyl (3S)-3-[(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)carbamoyl]piperidine-1-carboxylate

tert-butyl (3S)-3-[(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)carbamoyl]piperidine-1-carboxylate (PubChem CID 97428935) has the molecular formula C18H26N4O4S and a molecular weight of 394.50 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)carbamoyl]piperidine-1-carboxylate
PubChem CID97428935
Molecular FormulaC18H26N4O4S
Molecular Weight394.50 g/mol
Exact Mass394.17
IUPAC Nametert-butyl (3S)-3-[(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](C(=O)Nc2nc3c(s2)C(=O)NCCC3)C1
InChIInChI=1S/C18H26N4O4S/c1-18(2,3)26-17(25)22-9-5-6-11(10-22)14(23)21-16-20-12-7-4-8-19-15(24)13(12)27-16/h11H,4-10H2,1-3H3,(H,19,24)(H,20,21,23)/t11-/m0/s1
InChIKeyKVJIXGYZZHKDPU-NSHDSACASA-N
XLogP2.40
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3S)-3-[(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)carbamoyl]piperidine-1-carboxylate with MolForge

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Related Compounds

N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)cyclopentanecarboxamide
CID 72719972
tert-butyl (3R)-3-(1,3-thiazol-2-ylcarbamoyl)piperidine-1-carboxylate
CID 41113080
tert-butyl 3-[(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]piperidine-1-carboxylate
CID 172581333
tert-butyl 3-[[4-methyl-5-(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]carbamoyl]piperidine-1-carboxylate
CID 24667432
tert-butyl 3-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]piperidine-1-carboxylate
CID 47016276
tert-butyl 2-[(1-butanoylpiperidine-3-carbonyl)amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 55884144
tert-butyl 3-[(5-acetyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 175075938
tert-butyl 3-[(5-methyl-1H-pyrazol-3-yl)carbamoyl]piperidine-1-carboxylate
CID 84554290
ethyl 3-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylcarbamoyl)piperidine-1-carboxylate
CID 42948294
tert-butyl (3S)-3-[(4-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 42053071
tert-butyl 3-[(4-thiophen-2-yl-1,3-thiazol-2-yl)carbamoyl]piperidine-1-carboxylate
CID 55467468
tert-butyl 3-[(6-methyl-2-pyridinyl)carbamoyl]piperidine-1-carboxylate
CID 18107272

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)carbamoyl]piperidine-1-carboxylate (CID 97428935) is tert-butyl (3S)-3-[(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](C(=O)Nc2nc3c(s2)C(=O)NCCC3)C1.
What is the InChIKey of tert-butyl (3S)-3-[(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)carbamoyl]piperidine-1-carboxylate?
The InChIKey is KVJIXGYZZHKDPU-NSHDSACASA-N. The full InChI is InChI=1S/C18H26N4O4S/c1-18(2,3)26-17(25)22-9-5-6-11(10-22)14(23)21-16-20-12-7-4-8-19-15(24)13(12)27-16/h11H,4-10H2,1-3H3,(H,19,24)(H,20,21,23)/t11-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)carbamoyl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)carbamoyl]piperidine-1-carboxylate has a molecular weight of 394.50 g/mol, XLogP of 2.40, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 97428935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).