N-[7-[(Z)-1-amino-3-methyliminoprop-1-enyl]-4-(1,3-benzothiazol-6-ylamino)quinazolin-6-yl]-3-piperidin-1-ylpropanamide

C27H30N8OS — CID 171089314

IUPACN-[7-[(Z)-1-amino-3-methyliminoprop-1-enyl]-4-(1,3-benzothiazol-6-ylamino)quinazolin-6-yl]-3-piperidin-1-ylpropanamide
SMILESC/N=C/C=C(\N)c1cc2ncnc(Nc3ccc4ncsc4c3)c2cc1NC(=O)CCN1CCCCC1
InChIInChI=1S/C27H30N8OS/c1-29-9-7-21(28)19-14-23-20(15-24(19)34-26(36)8-12-35-10-3-2-4-11-35)27(31-16-30-23)33-18-5-6-22-25(13-18)37-17-32-22/h5-7,9,13-17H,2-4,8,10-12,28H2,1H3,(H,34,36)(H,30,31,33)/b21-7-,29-9+
InChIKeySFEMYQCTSBVSJE-MMJIIFJLSA-N
MW514.66 g/mol
LogP4.80
Rot. Bonds8

About N-[7-[(Z)-1-amino-3-methyliminoprop-1-enyl]-4-(1,3-benzothiazol-6-ylamino)quinazolin-6-yl]-3-piperidin-1-ylpropanamide

N-[7-[(Z)-1-amino-3-methyliminoprop-1-enyl]-4-(1,3-benzothiazol-6-ylamino)quinazolin-6-yl]-3-piperidin-1-ylpropanamide (PubChem CID 171089314) has the molecular formula C27H30N8OS and a molecular weight of 514.66 g/mol. Its IUPAC name is N-[7-[(Z)-1-amino-3-methyliminoprop-1-enyl]-4-(1,3-benzothiazol-6-ylamino)quinazolin-6-yl]-3-piperidin-1-ylpropanamide.

Molecular Properties

Compound NameN-[7-[(Z)-1-amino-3-methyliminoprop-1-enyl]-4-(1,3-benzothiazol-6-ylamino)quinazolin-6-yl]-3-piperidin-1-ylpropanamide
PubChem CID171089314
Molecular FormulaC27H30N8OS
Molecular Weight514.66 g/mol
Exact Mass514.23
IUPAC NameN-[7-[(Z)-1-amino-3-methyliminoprop-1-enyl]-4-(1,3-benzothiazol-6-ylamino)quinazolin-6-yl]-3-piperidin-1-ylpropanamide
SMILESC/N=C/C=C(\N)c1cc2ncnc(Nc3ccc4ncsc4c3)c2cc1NC(=O)CCN1CCCCC1
InChIInChI=1S/C27H30N8OS/c1-29-9-7-21(28)19-14-23-20(15-24(19)34-26(36)8-12-35-10-3-2-4-11-35)27(31-16-30-23)33-18-5-6-22-25(13-18)37-17-32-22/h5-7,9,13-17H,2-4,8,10-12,28H2,1H3,(H,34,36)(H,30,31,33)/b21-7-,29-9+
InChIKeySFEMYQCTSBVSJE-MMJIIFJLSA-N
XLogP4.80
TPSA121.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.66
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[7-[(Z)-1-amino-3-methyliminoprop-1-enyl]-4-(1,3-benzothiazol-6-ylamino)quinazolin-6-yl]-3-piperidin-1-ylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-piperidin-1-ylpropan-1-one
CID 11504065
N-[4-(3-bromoanilino)quinazolin-6-yl]-3-(4-methylpiperazin-1-yl)propanamide
CID 46831435
4-N-(1,3-benzothiazol-6-yl)-7-methoxyquinazoline-4,6-diamine
CID 171088906
ethyl 6-[[7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]amino]-1-benzothiophene-3-carboxylate
CID 50898602
N-(7-bromo-6-chloroquinazolin-4-yl)-1,3-benzothiazol-6-amine
CID 171089475
2-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-piperidin-1-ylethanone
CID 171089514
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methylsulfanylquinazolin-6-yl]-5-piperidin-1-ylpent-2-enamide
CID 11706012
1-[4-[4-(1,3-benzothiazol-6-ylamino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]propan-1-one
CID 171089383
N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-6-piperidin-1-ylhex-2-enamide
CID 73027065
4-N-(1,3-benzothiazol-6-yl)-5-ethyl-6-N-methylpyrimidine-4,6-diamine
CID 107801945
3-(1,3-benzothiazol-6-ylamino)-5-piperidin-1-ylpyrazine-2-carboxamide
CID 129156581
N-[4-(3-chloro-4-fluoroanilino)-7-(2,2-difluoroethoxy)quinazolin-6-yl]-5-piperidin-1-ylpent-2-enamide
CID 73024755

Frequently Asked Questions

What is the IUPAC name of N-[7-[(Z)-1-amino-3-methyliminoprop-1-enyl]-4-(1,3-benzothiazol-6-ylamino)quinazolin-6-yl]-3-piperidin-1-ylpropanamide?
The IUPAC name of N-[7-[(Z)-1-amino-3-methyliminoprop-1-enyl]-4-(1,3-benzothiazol-6-ylamino)quinazolin-6-yl]-3-piperidin-1-ylpropanamide (CID 171089314) is N-[7-[(Z)-1-amino-3-methyliminoprop-1-enyl]-4-(1,3-benzothiazol-6-ylamino)quinazolin-6-yl]-3-piperidin-1-ylpropanamide.
What is the SMILES notation for N-[7-[(Z)-1-amino-3-methyliminoprop-1-enyl]-4-(1,3-benzothiazol-6-ylamino)quinazolin-6-yl]-3-piperidin-1-ylpropanamide?
The canonical SMILES for N-[7-[(Z)-1-amino-3-methyliminoprop-1-enyl]-4-(1,3-benzothiazol-6-ylamino)quinazolin-6-yl]-3-piperidin-1-ylpropanamide is C/N=C/C=C(\N)c1cc2ncnc(Nc3ccc4ncsc4c3)c2cc1NC(=O)CCN1CCCCC1.
What is the InChIKey of N-[7-[(Z)-1-amino-3-methyliminoprop-1-enyl]-4-(1,3-benzothiazol-6-ylamino)quinazolin-6-yl]-3-piperidin-1-ylpropanamide?
The InChIKey is SFEMYQCTSBVSJE-MMJIIFJLSA-N. The full InChI is InChI=1S/C27H30N8OS/c1-29-9-7-21(28)19-14-23-20(15-24(19)34-26(36)8-12-35-10-3-2-4-11-35)27(31-16-30-23)33-18-5-6-22-25(13-18)37-17-32-22/h5-7,9,13-17H,2-4,8,10-12,28H2,1H3,(H,34,36)(H,30,31,33)/b21-7-,29-9+.
What are the key properties of N-[7-[(Z)-1-amino-3-methyliminoprop-1-enyl]-4-(1,3-benzothiazol-6-ylamino)quinazolin-6-yl]-3-piperidin-1-ylpropanamide?
N-[7-[(Z)-1-amino-3-methyliminoprop-1-enyl]-4-(1,3-benzothiazol-6-ylamino)quinazolin-6-yl]-3-piperidin-1-ylpropanamide has a molecular weight of 514.66 g/mol, XLogP of 4.80, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[(Z)-1-amino-3-methyliminoprop-1-enyl]-4-(1,3-benzothiazol-6-ylamino)quinazolin-6-yl]-3-piperidin-1-ylpropanamide is sourced from PubChem (CID 171089314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).