3-(azepan-1-yl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]cyclopentane-1-carboxylic acid

C20H31N3O4S — CID 58691155

IUPAC3-(azepan-1-yl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]cyclopentane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1nc(C2(C(=O)O)CCC(N3CCCCCC3)C2)cs1
InChIInChI=1S/C20H31N3O4S/c1-19(2,3)27-18(26)22-17-21-15(13-28-17)20(16(24)25)9-8-14(12-20)23-10-6-4-5-7-11-23/h13-14H,4-12H2,1-3H3,(H,24,25)(H,21,22,26)
InChIKeySJQSVVPQWNDSNQ-UHFFFAOYSA-N
MW409.55 g/mol
LogP4.24
Rot. Bonds4

About 3-(azepan-1-yl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]cyclopentane-1-carboxylic acid

3-(azepan-1-yl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]cyclopentane-1-carboxylic acid (PubChem CID 58691155) has the molecular formula C20H31N3O4S and a molecular weight of 409.55 g/mol. Its IUPAC name is 3-(azepan-1-yl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-(azepan-1-yl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]cyclopentane-1-carboxylic acid
PubChem CID58691155
Molecular FormulaC20H31N3O4S
Molecular Weight409.55 g/mol
Exact Mass409.20
IUPAC Name3-(azepan-1-yl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]cyclopentane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1nc(C2(C(=O)O)CCC(N3CCCCCC3)C2)cs1
InChIInChI=1S/C20H31N3O4S/c1-19(2,3)27-18(26)22-17-21-15(13-28-17)20(16(24)25)9-8-14(12-20)23-10-6-4-5-7-11-23/h13-14H,4-12H2,1-3H3,(H,24,25)(H,21,22,26)
InChIKeySJQSVVPQWNDSNQ-UHFFFAOYSA-N
XLogP4.24
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]cyclopentane-1-carboxylic acid?
The IUPAC name of 3-(azepan-1-yl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]cyclopentane-1-carboxylic acid (CID 58691155) is 3-(azepan-1-yl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-(azepan-1-yl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-(azepan-1-yl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]cyclopentane-1-carboxylic acid is CC(C)(C)OC(=O)Nc1nc(C2(C(=O)O)CCC(N3CCCCCC3)C2)cs1.
What is the InChIKey of 3-(azepan-1-yl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]cyclopentane-1-carboxylic acid?
The InChIKey is SJQSVVPQWNDSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O4S/c1-19(2,3)27-18(26)22-17-21-15(13-28-17)20(16(24)25)9-8-14(12-20)23-10-6-4-5-7-11-23/h13-14H,4-12H2,1-3H3,(H,24,25)(H,21,22,26).
What are the key properties of 3-(azepan-1-yl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]cyclopentane-1-carboxylic acid?
3-(azepan-1-yl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]cyclopentane-1-carboxylic acid has a molecular weight of 409.55 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 58691155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).