N-[3-[1-[5-[[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]methyl]-1,3-thiazol-2-yl]indol-4-yl]phenyl]-3-(diethylamino)propanamide

C32H33N9OS — CID 175460801

IUPACN-[3-[1-[5-[[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]methyl]-1,3-thiazol-2-yl]indol-4-yl]phenyl]-3-(diethylamino)propanamide
SMILESCCN(CC)CCC(=O)Nc1cccc(-c2cccc3c2ccn3-c2ncc(C/N=C(\NC#N)Nc3ccncc3)s2)c1
InChIInChI=1S/C32H33N9OS/c1-3-40(4-2)17-14-30(42)38-25-8-5-7-23(19-25)27-9-6-10-29-28(27)13-18-41(29)32-36-21-26(43-32)20-35-31(37-22-33)39-24-11-15-34-16-12-24/h5-13,15-16,18-19,21H,3-4,14,17,20H2,1-2H3,(H,38,42)(H2,34,35,37,39)
InChIKeyMYWPYZSUQRVBOC-UHFFFAOYSA-N
MW591.75 g/mol
LogP5.86
Rot. Bonds11

About N-[3-[1-[5-[[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]methyl]-1,3-thiazol-2-yl]indol-4-yl]phenyl]-3-(diethylamino)propanamide

N-[3-[1-[5-[[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]methyl]-1,3-thiazol-2-yl]indol-4-yl]phenyl]-3-(diethylamino)propanamide (PubChem CID 175460801) has the molecular formula C32H33N9OS and a molecular weight of 591.75 g/mol. Its IUPAC name is N-[3-[1-[5-[[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]methyl]-1,3-thiazol-2-yl]indol-4-yl]phenyl]-3-(diethylamino)propanamide.

Molecular Properties

Compound NameN-[3-[1-[5-[[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]methyl]-1,3-thiazol-2-yl]indol-4-yl]phenyl]-3-(diethylamino)propanamide
PubChem CID175460801
Molecular FormulaC32H33N9OS
Molecular Weight591.75 g/mol
Exact Mass591.25
IUPAC NameN-[3-[1-[5-[[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]methyl]-1,3-thiazol-2-yl]indol-4-yl]phenyl]-3-(diethylamino)propanamide
SMILESCCN(CC)CCC(=O)Nc1cccc(-c2cccc3c2ccn3-c2ncc(C/N=C(\NC#N)Nc3ccncc3)s2)c1
InChIInChI=1S/C32H33N9OS/c1-3-40(4-2)17-14-30(42)38-25-8-5-7-23(19-25)27-9-6-10-29-28(27)13-18-41(29)32-36-21-26(43-32)20-35-31(37-22-33)39-24-11-15-34-16-12-24/h5-13,15-16,18-19,21H,3-4,14,17,20H2,1-2H3,(H,38,42)(H2,34,35,37,39)
InChIKeyMYWPYZSUQRVBOC-UHFFFAOYSA-N
XLogP5.86
TPSA123.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.75
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[5-[[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]methyl]-1,3-thiazol-2-yl]indol-4-yl]phenyl]-3-(diethylamino)propanamide?
The IUPAC name of N-[3-[1-[5-[[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]methyl]-1,3-thiazol-2-yl]indol-4-yl]phenyl]-3-(diethylamino)propanamide (CID 175460801) is N-[3-[1-[5-[[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]methyl]-1,3-thiazol-2-yl]indol-4-yl]phenyl]-3-(diethylamino)propanamide.
What is the SMILES notation for N-[3-[1-[5-[[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]methyl]-1,3-thiazol-2-yl]indol-4-yl]phenyl]-3-(diethylamino)propanamide?
The canonical SMILES for N-[3-[1-[5-[[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]methyl]-1,3-thiazol-2-yl]indol-4-yl]phenyl]-3-(diethylamino)propanamide is CCN(CC)CCC(=O)Nc1cccc(-c2cccc3c2ccn3-c2ncc(C/N=C(\NC#N)Nc3ccncc3)s2)c1.
What is the InChIKey of N-[3-[1-[5-[[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]methyl]-1,3-thiazol-2-yl]indol-4-yl]phenyl]-3-(diethylamino)propanamide?
The InChIKey is MYWPYZSUQRVBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N9OS/c1-3-40(4-2)17-14-30(42)38-25-8-5-7-23(19-25)27-9-6-10-29-28(27)13-18-41(29)32-36-21-26(43-32)20-35-31(37-22-33)39-24-11-15-34-16-12-24/h5-13,15-16,18-19,21H,3-4,14,17,20H2,1-2H3,(H,38,42)(H2,34,35,37,39).
What are the key properties of N-[3-[1-[5-[[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]methyl]-1,3-thiazol-2-yl]indol-4-yl]phenyl]-3-(diethylamino)propanamide?
N-[3-[1-[5-[[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]methyl]-1,3-thiazol-2-yl]indol-4-yl]phenyl]-3-(diethylamino)propanamide has a molecular weight of 591.75 g/mol, XLogP of 5.86, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[5-[[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]methyl]-1,3-thiazol-2-yl]indol-4-yl]phenyl]-3-(diethylamino)propanamide is sourced from PubChem (CID 175460801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).