1-amino-N-[(1S)-1-cyano-2-[4-(1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-5-yl)phenyl]ethyl]cyclopentane-1-carboxamide

C25H30N4O3S — CID 123667463

IUPAC1-amino-N-[(1S)-1-cyano-2-[4-(1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-5-yl)phenyl]ethyl]cyclopentane-1-carboxamide
SMILESCC(C)N1Cc2cc(-c3ccc(C[C@@H](C#N)NC(=O)C4(N)CCCC4)cc3)ccc2S1(=O)=O
InChIInChI=1S/C25H30N4O3S/c1-17(2)29-16-21-14-20(9-10-23(21)33(29,31)32)19-7-5-18(6-8-19)13-22(15-26)28-24(30)25(27)11-3-4-12-25/h5-10,14,17,22H,3-4,11-13,16,27H2,1-2H3,(H,28,30)/t22-/m0/s1
InChIKeyILAAILZSQQXVNX-QFIPXVFZSA-N
MW466.61 g/mol
LogP3.09
Rot. Bonds6

About 1-amino-N-[(1S)-1-cyano-2-[4-(1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-5-yl)phenyl]ethyl]cyclopentane-1-carboxamide

1-amino-N-[(1S)-1-cyano-2-[4-(1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-5-yl)phenyl]ethyl]cyclopentane-1-carboxamide (PubChem CID 123667463) has the molecular formula C25H30N4O3S and a molecular weight of 466.61 g/mol. Its IUPAC name is 1-amino-N-[(1S)-1-cyano-2-[4-(1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-5-yl)phenyl]ethyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-amino-N-[(1S)-1-cyano-2-[4-(1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-5-yl)phenyl]ethyl]cyclopentane-1-carboxamide
PubChem CID123667463
Molecular FormulaC25H30N4O3S
Molecular Weight466.61 g/mol
Exact Mass466.20
IUPAC Name1-amino-N-[(1S)-1-cyano-2-[4-(1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-5-yl)phenyl]ethyl]cyclopentane-1-carboxamide
SMILESCC(C)N1Cc2cc(-c3ccc(C[C@@H](C#N)NC(=O)C4(N)CCCC4)cc3)ccc2S1(=O)=O
InChIInChI=1S/C25H30N4O3S/c1-17(2)29-16-21-14-20(9-10-23(21)33(29,31)32)19-7-5-18(6-8-19)13-22(15-26)28-24(30)25(27)11-3-4-12-25/h5-10,14,17,22H,3-4,11-13,16,27H2,1-2H3,(H,28,30)/t22-/m0/s1
InChIKeyILAAILZSQQXVNX-QFIPXVFZSA-N
XLogP3.09
TPSA116.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-amino-N-[(1S)-1-cyano-2-[4-(1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-5-yl)phenyl]ethyl]cyclopentane-1-carboxamide?
The IUPAC name of 1-amino-N-[(1S)-1-cyano-2-[4-(1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-5-yl)phenyl]ethyl]cyclopentane-1-carboxamide (CID 123667463) is 1-amino-N-[(1S)-1-cyano-2-[4-(1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-5-yl)phenyl]ethyl]cyclopentane-1-carboxamide.
What is the SMILES notation for 1-amino-N-[(1S)-1-cyano-2-[4-(1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-5-yl)phenyl]ethyl]cyclopentane-1-carboxamide?
The canonical SMILES for 1-amino-N-[(1S)-1-cyano-2-[4-(1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-5-yl)phenyl]ethyl]cyclopentane-1-carboxamide is CC(C)N1Cc2cc(-c3ccc(C[C@@H](C#N)NC(=O)C4(N)CCCC4)cc3)ccc2S1(=O)=O.
What is the InChIKey of 1-amino-N-[(1S)-1-cyano-2-[4-(1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-5-yl)phenyl]ethyl]cyclopentane-1-carboxamide?
The InChIKey is ILAAILZSQQXVNX-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H30N4O3S/c1-17(2)29-16-21-14-20(9-10-23(21)33(29,31)32)19-7-5-18(6-8-19)13-22(15-26)28-24(30)25(27)11-3-4-12-25/h5-10,14,17,22H,3-4,11-13,16,27H2,1-2H3,(H,28,30)/t22-/m0/s1.
What are the key properties of 1-amino-N-[(1S)-1-cyano-2-[4-(1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-5-yl)phenyl]ethyl]cyclopentane-1-carboxamide?
1-amino-N-[(1S)-1-cyano-2-[4-(1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-5-yl)phenyl]ethyl]cyclopentane-1-carboxamide has a molecular weight of 466.61 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-[(1S)-1-cyano-2-[4-(1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-5-yl)phenyl]ethyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 123667463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).