(6S)-6-(cyclopropylmethoxy)-4-(2-methyl-1,3-thiazole-4-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one

C21H30N4O4S — CID 26139042

IUPAC(6S)-6-(cyclopropylmethoxy)-4-(2-methyl-1,3-thiazole-4-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
SMILESCc1nc(C(=O)N2CC(=O)N(CCCN3CCCC3=O)C[C@H](OCC3CC3)C2)cs1
InChIInChI=1S/C21H30N4O4S/c1-15-22-18(14-30-15)21(28)25-11-17(29-13-16-5-6-16)10-24(20(27)12-25)9-3-8-23-7-2-4-19(23)26/h14,16-17H,2-13H2,1H3/t17-/m0/s1
InChIKeyDDHZPALVKBSSAT-KRWDZBQOSA-N
MW434.56 g/mol
LogP1.54
Rot. Bonds8

About (6S)-6-(cyclopropylmethoxy)-4-(2-methyl-1,3-thiazole-4-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one

(6S)-6-(cyclopropylmethoxy)-4-(2-methyl-1,3-thiazole-4-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one (PubChem CID 26139042) has the molecular formula C21H30N4O4S and a molecular weight of 434.56 g/mol. Its IUPAC name is (6S)-6-(cyclopropylmethoxy)-4-(2-methyl-1,3-thiazole-4-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name(6S)-6-(cyclopropylmethoxy)-4-(2-methyl-1,3-thiazole-4-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
PubChem CID26139042
Molecular FormulaC21H30N4O4S
Molecular Weight434.56 g/mol
Exact Mass434.20
IUPAC Name(6S)-6-(cyclopropylmethoxy)-4-(2-methyl-1,3-thiazole-4-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
SMILESCc1nc(C(=O)N2CC(=O)N(CCCN3CCCC3=O)C[C@H](OCC3CC3)C2)cs1
InChIInChI=1S/C21H30N4O4S/c1-15-22-18(14-30-15)21(28)25-11-17(29-13-16-5-6-16)10-24(20(27)12-25)9-3-8-23-7-2-4-19(23)26/h14,16-17H,2-13H2,1H3/t17-/m0/s1
InChIKeyDDHZPALVKBSSAT-KRWDZBQOSA-N
XLogP1.54
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(cyclopropylmethoxy)-4-(2-methyl-1,3-thiazole-4-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one?
The IUPAC name of (6S)-6-(cyclopropylmethoxy)-4-(2-methyl-1,3-thiazole-4-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one (CID 26139042) is (6S)-6-(cyclopropylmethoxy)-4-(2-methyl-1,3-thiazole-4-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one.
What is the SMILES notation for (6S)-6-(cyclopropylmethoxy)-4-(2-methyl-1,3-thiazole-4-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one?
The canonical SMILES for (6S)-6-(cyclopropylmethoxy)-4-(2-methyl-1,3-thiazole-4-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one is Cc1nc(C(=O)N2CC(=O)N(CCCN3CCCC3=O)C[C@H](OCC3CC3)C2)cs1.
What is the InChIKey of (6S)-6-(cyclopropylmethoxy)-4-(2-methyl-1,3-thiazole-4-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one?
The InChIKey is DDHZPALVKBSSAT-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H30N4O4S/c1-15-22-18(14-30-15)21(28)25-11-17(29-13-16-5-6-16)10-24(20(27)12-25)9-3-8-23-7-2-4-19(23)26/h14,16-17H,2-13H2,1H3/t17-/m0/s1.
What are the key properties of (6S)-6-(cyclopropylmethoxy)-4-(2-methyl-1,3-thiazole-4-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one?
(6S)-6-(cyclopropylmethoxy)-4-(2-methyl-1,3-thiazole-4-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one has a molecular weight of 434.56 g/mol, XLogP of 1.54, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(cyclopropylmethoxy)-4-(2-methyl-1,3-thiazole-4-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one is sourced from PubChem (CID 26139042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).