N-[1-(1H-indol-3-yl)hexan-2-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]-1,3-thiazole-5-carboxamide

C25H35N5OS — CID 126508957

IUPACN-[1-(1H-indol-3-yl)hexan-2-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]-1,3-thiazole-5-carboxamide
SMILESCCCCC(Cc1c[nH]c2ccccc12)NC(=O)c1cnc(N2C[C@@H](C)N(C)[C@@H](C)C2)s1
InChIInChI=1S/C25H35N5OS/c1-5-6-9-20(12-19-13-26-22-11-8-7-10-21(19)22)28-24(31)23-14-27-25(32-23)30-15-17(2)29(4)18(3)16-30/h7-8,10-11,13-14,17-18,20,26H,5-6,9,12,15-16H2,1-4H3,(H,28,31)/t17-,18+,20?
InChIKeyHRZGXDGHCWZQSM-UFRUDQCGSA-N
MW453.66 g/mol
LogP4.68
Rot. Bonds8

About N-[1-(1H-indol-3-yl)hexan-2-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]-1,3-thiazole-5-carboxamide

N-[1-(1H-indol-3-yl)hexan-2-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]-1,3-thiazole-5-carboxamide (PubChem CID 126508957) has the molecular formula C25H35N5OS and a molecular weight of 453.66 g/mol. Its IUPAC name is N-[1-(1H-indol-3-yl)hexan-2-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(1H-indol-3-yl)hexan-2-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]-1,3-thiazole-5-carboxamide
PubChem CID126508957
Molecular FormulaC25H35N5OS
Molecular Weight453.66 g/mol
Exact Mass453.26
IUPAC NameN-[1-(1H-indol-3-yl)hexan-2-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]-1,3-thiazole-5-carboxamide
SMILESCCCCC(Cc1c[nH]c2ccccc12)NC(=O)c1cnc(N2C[C@@H](C)N(C)[C@@H](C)C2)s1
InChIInChI=1S/C25H35N5OS/c1-5-6-9-20(12-19-13-26-22-11-8-7-10-21(19)22)28-24(31)23-14-27-25(32-23)30-15-17(2)29(4)18(3)16-30/h7-8,10-11,13-14,17-18,20,26H,5-6,9,12,15-16H2,1-4H3,(H,28,31)/t17-,18+,20?
InChIKeyHRZGXDGHCWZQSM-UFRUDQCGSA-N
XLogP4.68
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.66
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-indol-3-yl)hexan-2-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[1-(1H-indol-3-yl)hexan-2-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]-1,3-thiazole-5-carboxamide (CID 126508957) is N-[1-(1H-indol-3-yl)hexan-2-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[1-(1H-indol-3-yl)hexan-2-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[1-(1H-indol-3-yl)hexan-2-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]-1,3-thiazole-5-carboxamide is CCCCC(Cc1c[nH]c2ccccc12)NC(=O)c1cnc(N2C[C@@H](C)N(C)[C@@H](C)C2)s1.
What is the InChIKey of N-[1-(1H-indol-3-yl)hexan-2-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]-1,3-thiazole-5-carboxamide?
The InChIKey is HRZGXDGHCWZQSM-UFRUDQCGSA-N. The full InChI is InChI=1S/C25H35N5OS/c1-5-6-9-20(12-19-13-26-22-11-8-7-10-21(19)22)28-24(31)23-14-27-25(32-23)30-15-17(2)29(4)18(3)16-30/h7-8,10-11,13-14,17-18,20,26H,5-6,9,12,15-16H2,1-4H3,(H,28,31)/t17-,18+,20?.
What are the key properties of N-[1-(1H-indol-3-yl)hexan-2-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]-1,3-thiazole-5-carboxamide?
N-[1-(1H-indol-3-yl)hexan-2-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 453.66 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-indol-3-yl)hexan-2-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 126508957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).