1-N,3-N-bis(3-aminopropyl)-1-N,3-N-bis(4-phenyl-1,3-thiazol-2-yl)benzene-1,3-dicarboxamide

C32H32N6O2S2 — CID 66727925

IUPAC1-N,3-N-bis(3-aminopropyl)-1-N,3-N-bis(4-phenyl-1,3-thiazol-2-yl)benzene-1,3-dicarboxamide
SMILESNCCCN(C(=O)c1cccc(C(=O)N(CCCN)c2nc(-c3ccccc3)cs2)c1)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C32H32N6O2S2/c33-16-8-18-37(31-35-27(21-41-31)23-10-3-1-4-11-23)29(39)25-14-7-15-26(20-25)30(40)38(19-9-17-34)32-36-28(22-42-32)24-12-5-2-6-13-24/h1-7,10-15,20-22H,8-9,16-19,33-34H2
InChIKeyYCBDTCKTGKJQEE-UHFFFAOYSA-N
MW596.78 g/mol
LogP5.92
Rot. Bonds12

About 1-N,3-N-bis(3-aminopropyl)-1-N,3-N-bis(4-phenyl-1,3-thiazol-2-yl)benzene-1,3-dicarboxamide

1-N,3-N-bis(3-aminopropyl)-1-N,3-N-bis(4-phenyl-1,3-thiazol-2-yl)benzene-1,3-dicarboxamide (PubChem CID 66727925) has the molecular formula C32H32N6O2S2 and a molecular weight of 596.78 g/mol. Its IUPAC name is 1-N,3-N-bis(3-aminopropyl)-1-N,3-N-bis(4-phenyl-1,3-thiazol-2-yl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis(3-aminopropyl)-1-N,3-N-bis(4-phenyl-1,3-thiazol-2-yl)benzene-1,3-dicarboxamide
PubChem CID66727925
Molecular FormulaC32H32N6O2S2
Molecular Weight596.78 g/mol
Exact Mass596.20
IUPAC Name1-N,3-N-bis(3-aminopropyl)-1-N,3-N-bis(4-phenyl-1,3-thiazol-2-yl)benzene-1,3-dicarboxamide
SMILESNCCCN(C(=O)c1cccc(C(=O)N(CCCN)c2nc(-c3ccccc3)cs2)c1)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C32H32N6O2S2/c33-16-8-18-37(31-35-27(21-41-31)23-10-3-1-4-11-23)29(39)25-14-7-15-26(20-25)30(40)38(19-9-17-34)32-36-28(22-42-32)24-12-5-2-6-13-24/h1-7,10-15,20-22H,8-9,16-19,33-34H2
InChIKeyYCBDTCKTGKJQEE-UHFFFAOYSA-N
XLogP5.92
TPSA118.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.78
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-chloro-N-[3-(dimethylamino)propyl]-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 3189544
N-ethyl-3-fluoro-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 1175847
N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylbenzamide
CID 2675968
3-phenoxy-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylbenzamide
CID 3298434
N-[3-(diethylamino)propyl]-3,4,5-trimethoxy-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 3173578
4-tert-butyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-propylbenzamide
CID 22433301
3-fluoro-N-(furan-2-ylmethyl)-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 1374209
N-ethyl-N-(4-phenyl-1,3-thiazol-2-yl)pyridine-4-carboxamide
CID 861592
4-tert-butyl-N-(2-phenylethyl)-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 3173513
3-chloro-N-methyl-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 1175846
diethyl-[3-[(2-methylbenzoyl)-(4-phenyl-1,3-thiazol-2-yl)amino]propyl]azanium
CID 7124820
N-[3-(dimethylamino)propyl]-2-phenoxy-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 3173561

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis(3-aminopropyl)-1-N,3-N-bis(4-phenyl-1,3-thiazol-2-yl)benzene-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis(3-aminopropyl)-1-N,3-N-bis(4-phenyl-1,3-thiazol-2-yl)benzene-1,3-dicarboxamide (CID 66727925) is 1-N,3-N-bis(3-aminopropyl)-1-N,3-N-bis(4-phenyl-1,3-thiazol-2-yl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis(3-aminopropyl)-1-N,3-N-bis(4-phenyl-1,3-thiazol-2-yl)benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis(3-aminopropyl)-1-N,3-N-bis(4-phenyl-1,3-thiazol-2-yl)benzene-1,3-dicarboxamide is NCCCN(C(=O)c1cccc(C(=O)N(CCCN)c2nc(-c3ccccc3)cs2)c1)c1nc(-c2ccccc2)cs1.
What is the InChIKey of 1-N,3-N-bis(3-aminopropyl)-1-N,3-N-bis(4-phenyl-1,3-thiazol-2-yl)benzene-1,3-dicarboxamide?
The InChIKey is YCBDTCKTGKJQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N6O2S2/c33-16-8-18-37(31-35-27(21-41-31)23-10-3-1-4-11-23)29(39)25-14-7-15-26(20-25)30(40)38(19-9-17-34)32-36-28(22-42-32)24-12-5-2-6-13-24/h1-7,10-15,20-22H,8-9,16-19,33-34H2.
What are the key properties of 1-N,3-N-bis(3-aminopropyl)-1-N,3-N-bis(4-phenyl-1,3-thiazol-2-yl)benzene-1,3-dicarboxamide?
1-N,3-N-bis(3-aminopropyl)-1-N,3-N-bis(4-phenyl-1,3-thiazol-2-yl)benzene-1,3-dicarboxamide has a molecular weight of 596.78 g/mol, XLogP of 5.92, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis(3-aminopropyl)-1-N,3-N-bis(4-phenyl-1,3-thiazol-2-yl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 66727925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).